N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 838722
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(C(=O)NC3c4ncccc4CC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCc2c1nccc2)CC
• InChI: InChI=1S/C20H24N6O/c1-3-25(4-2)12-14-10-22-19-16(11-23-26(19)13-14)20(27)24-17-8-7-15-6-5-9-21-18(15)17/h5-6,9-11,13,17H,3-4,7-8,12H2,1-2H3,(H,24,27)
• InChIKey: PQVUNAHPDDQPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1674405
• LogD (pH = 7.4): 0.6025414
• Log P: 1.6669877
• 摩尔折射率: 115.378 cm^3
• 极化性: 39.447258 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.98
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6